2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide

C47H40N2O6S — CID 174303208

IUPAC2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)C2=c3ccc4c(c3CCC2)C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(CN)cc3)cc2)C=c2ccccc2=4)cc1OC
InChIInChI=1S/C47H40N2O6S/c1-54-42-25-22-34(27-43(42)55-2)56(52,53)44-13-7-12-38-37(44)23-24-39-36-10-4-3-8-32(36)26-41(45(38)39)46(50)31-18-20-33(21-19-31)49-47(51)40-11-6-5-9-35(40)30-16-14-29(28-48)15-17-30/h3-6,8-11,14-27,41H,7,12-13,28,48H2,1-2H3,(H,49,51)
InChIKeyMKWZTPKWUHLNCW-UHFFFAOYSA-N
MW760.91 g/mol
LogP7.05
Rot. Bonds10

About 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide

2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide (PubChem CID 174303208) has the molecular formula C47H40N2O6S and a molecular weight of 760.91 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
PubChem CID174303208
Molecular FormulaC47H40N2O6S
Molecular Weight760.91 g/mol
Exact Mass760.26
IUPAC Name2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)C2=c3ccc4c(c3CCC2)C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(CN)cc3)cc2)C=c2ccccc2=4)cc1OC
InChIInChI=1S/C47H40N2O6S/c1-54-42-25-22-34(27-43(42)55-2)56(52,53)44-13-7-12-38-37(44)23-24-39-36-10-4-3-8-32(36)26-41(45(38)39)46(50)31-18-20-33(21-19-31)49-47(51)40-11-6-5-9-35(40)30-16-14-29(28-48)15-17-30/h3-6,8-11,14-27,41H,7,12-13,28,48H2,1-2H3,(H,49,51)
InChIKeyMKWZTPKWUHLNCW-UHFFFAOYSA-N
XLogP7.05
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174310594
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144762
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982
N-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385896
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 8838647

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide (CID 174303208) is 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide is COc1ccc(S(=O)(=O)C2=c3ccc4c(c3CCC2)C(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(CN)cc3)cc2)C=c2ccccc2=4)cc1OC.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide?
The InChIKey is MKWZTPKWUHLNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N2O6S/c1-54-42-25-22-34(27-43(42)55-2)56(52,53)44-13-7-12-38-37(44)23-24-39-36-10-4-3-8-32(36)26-41(45(38)39)46(50)31-18-20-33(21-19-31)49-47(51)40-11-6-5-9-35(40)30-16-14-29(28-48)15-17-30/h3-6,8-11,14-27,41H,7,12-13,28,48H2,1-2H3,(H,49,51).
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide?
2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide has a molecular weight of 760.91 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 174303208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).